IPAD-DB

Detailed Information for S00546

Basic information about inhibitors

IPAD-DB ID	S00546
Name	HYR-16
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	-
Molecular Weight
IUPAC Name
InChI
InChIKey
Canonical SMILES
PubChem CID
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

K_i	-
EC₅₀
IC₅₀
Inhibition
Toxicity	Alleviating the neurotoxicity of soluble Aβ oligomers
ROS(reactive oxygen species)	HYR-16 showed better performance on scavenging the free radical ABTS+
Metal Chelating	Cu2+
BBB(blood-brain barrier)	NO
Target Protein	Aβ1-42
Effects	(1)HYR-16 can significantly alleviate the toxicity of Cu-stabilized Aβ42 oligomers and increase the cell viability up to 80% vs. a 1% DMSO control, (2)HYR-16 is shown to be capable to reroute the toxic Cu-mediated Aβ oligomerization into the formation of less toxic amyloid fibrils, (3)HYR-16 can also alleviate the formation of reactive oxygen species(ROS) caused by Cu2+ ions through Fenton-like reactions,
Research Models	Mouse neuroblastoma(N2a) cells, 5×FAD transgenic mice, CD-1 mice
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)
Hac(Computed by SwissADME)
Volume(Computed by ADMETlab 2.0)
Density(Computed by ADMETlab 2.0)
nRing(Computed by ADMETlab 2.0)
MaxRing(Computed by ADMETlab 2.0)
nHet(Computed by ADMETlab 2.0)
fChar(Computed by ADMETlab 2.0)
nRig(Computed by ADMETlab 2.0)
Flexibility(Computed by ADMETlab 2.0)
Stero Centers(Computed by ADMETlab 2.0)
LogS(Computed by ADMETlab 2.0)
LogD(Computed by ADMETlab 2.0)

ADMET properties

logP(Computed by ADMETlab 2.0)
TPSA(Computed by SwissADME)
Hbond Acceptor(Computed by SwissADME)
Hbond Donor(Computed by SwissADME)
Rotatable Bonds(Computed by SwissADME)

Pharmacokinetics

GI Absorption(Computed by SwissADME)
BBB(blood-brain barrier) Permeant(Computed by SwissADME)
P-gp Substrate(Computed by SwissADME)
CYP1A2 Inhibitor(Computed by SwissADME)
CYP2C19 Inhibitor(Computed by SwissADME)
CYP2C9 Inhibitor(Computed by SwissADME)
CYP2D6 Inhibitor(Computed by SwissADME)
CYP3A4 Inhibitor(Computed by SwissADME)
log Kp(Skin Permeation)(Computed by SwissADME)

Druglikeness

Lipinski(Computed by SwissADME)
Ghose(Computed by SwissADME)
Veber(Computed by SwissADME)
Egan(Computed by SwissADME)
Muegge(Computed by SwissADME)
Bioavailability Score(Computed by SwissADME)